3-O-ethenyl 2-O-ethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C13H16O4 — CID 23119547

IUPAC3-O-ethenyl 2-O-ethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESC=COC(=O)C1C2C=CC(C2)C1C(=O)OCC
InChIInChI=1S/C13H16O4/c1-3-16-12(14)10-8-5-6-9(7-8)11(10)13(15)17-4-2/h3,5-6,8-11H,1,4,7H2,2H3
InChIKeyBLBSCAZAXVNWGT-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.67
Rot. Bonds4

About 3-O-ethenyl 2-O-ethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

3-O-ethenyl 2-O-ethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 23119547) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-O-ethenyl 2-O-ethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethenyl 2-O-ethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID23119547
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-O-ethenyl 2-O-ethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESC=COC(=O)C1C2C=CC(C2)C1C(=O)OCC
InChIInChI=1S/C13H16O4/c1-3-16-12(14)10-8-5-6-9(7-8)11(10)13(15)17-4-2/h3,5-6,8-11H,1,4,7H2,2H3
InChIKeyBLBSCAZAXVNWGT-UHFFFAOYSA-N
XLogP1.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethenyl 2-O-ethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of 3-O-ethenyl 2-O-ethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 23119547) is 3-O-ethenyl 2-O-ethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for 3-O-ethenyl 2-O-ethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for 3-O-ethenyl 2-O-ethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is C=COC(=O)C1C2C=CC(C2)C1C(=O)OCC.
What is the InChIKey of 3-O-ethenyl 2-O-ethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is BLBSCAZAXVNWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-16-12(14)10-8-5-6-9(7-8)11(10)13(15)17-4-2/h3,5-6,8-11H,1,4,7H2,2H3.
What are the key properties of 3-O-ethenyl 2-O-ethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
3-O-ethenyl 2-O-ethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethenyl 2-O-ethyl bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 23119547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).